Ab initio periodic Hartree-Fock study of lizardite 1T

American Mineralogist

Volumn 81, Issue 11-12, 1996, Pages 1405-1412

  Smrčok, Ľubomír ^a   Benco, Ľubomír ^a  

^a INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; ELECTRONIC PROPERTIES; HYDROGEN BONDS; KAOLINITE; MOLECULAR PHYSICS; SILICATES; SILICON;

AB - INITIO HARTREE-FOCK; DENSITY OF STATE; ELECTRON CHARGE DENSITY; LAYER INTERACTION; PERIODIC HARTREE-FOCK; PROJECTED DENSITY OF STATE; THREEDIMENSIONAL (3-D); TWO DIMENSIONAL (2 D);

QUANTUM CHEMISTRY;

CRYSTALLOGRAPHY; HARTREE FOCK STUDY; HYDROGEN BOND; LIZARDITE; SERPENTINE;

EID: 0030404676     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-1996-11-1213     Document Type: Article

References (15)

1. 5] in phyllosilicates. Physics and Chemistry of Minerals, 21, 401-406.
2. Causà, M., Dovesi, R., Pisani, C., and Roetti, C. (1986) Electronic structure and stability of different crystal phases of magnesium oxide. Physical Review B, 33, 1308-1316.
3. 2. Physical Review B, 47, 3522-3529.
4. Dovesi, R., Causà, M., Orlando, R., Roetti, C., and Saunders, R.V. (1990) Ab initio approach to molecular crystals: A periodic Hartree-Fock study of crystalline urea. Journal of Chemical Physics, 92(12), 7402-7411.
5. Dovesi, R., Pisani, C., Roetti, C., Causà, M., and Saunders, V.R. (1992) CRYSTAL92: An ab initio electron LCAO-Hartree-Fock program for periodic systems. QCPE Program no. 577. Quantum Chemistry Program Exchange. Indiana University, Bloomington, Indiana.
6. Hess, A.C., and Saunders, V.R. (1992) Periodic ab initio Hartree-Fock calculations of the low-symmetry mineral kaolinite. Journal of Physical Chemistry, 96, 4367-4374.
7. Huzinaga, S. (1965) Gaussian-type functions for polyatomic systems I. Journal of Chemical Physics, 42, 1293-1302.
8. Joswig, W., and Drits, V.A. (1986) The orientation of the hydroxyl groups in dickite by X-ray diffraction. Neues Jahrbuch für Mineralogie Monatshefte, H.1, 19-22.
9. Mellini, M. (1982) The crystal structure of lizardite 1T: Hydrogen bonds and polytypism. American Mineralogist, 67, 587-598.
10. 1 from Coli, Italy. American Mineralogist, 72, 943-948.
11. 3. Proceedings of Royal Society London A, 436, 499-509.
12. Pissani, C., Dovesi, R., and Roetti, C. (1988) Hartree-Fock ab initio treatment of crystalline systems: Lecture Notes in Chemistry, volume 48. Springer, Berlin.
13. 2. American Mineralogist, 76, 1769-1772.
14. Smrčok, Ľ., Ďurovič, S., Petříček, V. and Weiss, Z. (1994) Refinement of the crystal structure of cronstedtite 3T. Clays and Clay Minerals, 42, 544-551.
15. Zheng, H., and Bailey, S.W. (1994) Refinement of the nacrite structure. Clays and Clay Minerals, 42, 46-52.